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2'3'-cGAMP , CAS No.C607099, Agonist of stimulator of interferon response cGAMP interactor 1
Basic Description
Synonyms
2/'3/'-cGAMP | cyclic [G(2',5')pA(3',5')p] | UNII-552Y49K43E | J3.180.146J | 2',5'-3',5'-cGAMP | 2'-3'-cyclic GMP-AMP;2',3'-cGAMP | 2-Amino-9-((5R,7R,8R,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of stimulator of interferon response cGAMP interactor 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Subclass
Purine ribonucleotides
Intermediate Tree Nodes
Purine ribonucleoside bisphosphates
Direct Parent
Purine ribonucleoside 3',5'-bisphosphates
Alternative Parents
Purine ribonucleoside 2',5'-bisphosphates Pentose phosphates Nucleoside and nucleotide analogues Glycosylamines Hypoxanthines Monosaccharide phosphates 6-oxopurines 6-aminopurines Aminopyrimidines and derivatives Pyrimidones Organic phosphoric acids and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Vinylogous amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Purine ribonucleoside 2',5'-bisphosphate - Purine ribonucleoside 3',5'-bisphosphate - Pentose-5-phosphate - Pentose phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Pyrimidone - Pyrimidine - Organic phosphoric acid derivative - Imidolactam - N-substituted imidazole - Monosaccharide - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Tetrahydrofuran - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Polyol - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.
External Descriptors
adenyl ribonucleotide - guanyl ribonucleotide - cyclic purine dinucleotide
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
INCHI
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
XRILCFTWUCUKJR-INFSMZHSSA-N
Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1OP(=O)(O)OC[C@@H]1[C@@H](OP(=O)(OC2)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O
Isomeric SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O
PubChem CID
135564529
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
674.400 g/mol
XLogP3
-5.900
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
19
Rotatable Bond Count
2
Exact Mass
674.1 Da
Monoisotopic Mass
674.1 Da
Topological Polar Surface Area
325.000 Ų
Heavy Atom Count
45
Formal Charge
0
Complexity
1300.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
8
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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